methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate

C21H31F2N3O5S — CID 162676844

IUPACmethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H31F2N3O5S/c1-13-10-19(25-32(28,29)24-2)20(26(13)21(27)30-3)12-31-16-7-4-14(5-8-16)17-11-15(22)6-9-18(17)23/h6,9,11,13-14,16,19-20,24-25H,4-5,7-8,10,12H2,1-3H3/t13-,14?,16?,19+,20+/m1/s1
InChIKeyPGWXJDASJLKIBW-OXJAOLLNSA-N
MW475.56 g/mol
LogP2.66
Rot. Bonds7

About methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate

methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate (PubChem CID 162676844) has the molecular formula C21H31F2N3O5S and a molecular weight of 475.56 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
PubChem CID162676844
Molecular FormulaC21H31F2N3O5S
Molecular Weight475.56 g/mol
Exact Mass475.20
IUPAC Namemethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H31F2N3O5S/c1-13-10-19(25-32(28,29)24-2)20(26(13)21(27)30-3)12-31-16-7-4-14(5-8-16)17-11-15(22)6-9-18(17)23/h6,9,11,13-14,16,19-20,24-25H,4-5,7-8,10,12H2,1-3H3/t13-,14?,16?,19+,20+/m1/s1
InChIKeyPGWXJDASJLKIBW-OXJAOLLNSA-N
XLogP2.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate (CID 162676844) is methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate is CNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2cc(F)ccc2F)CC1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate?
The InChIKey is PGWXJDASJLKIBW-OXJAOLLNSA-N. The full InChI is InChI=1S/C21H31F2N3O5S/c1-13-10-19(25-32(28,29)24-2)20(26(13)21(27)30-3)12-31-16-7-4-14(5-8-16)17-11-15(22)6-9-18(17)23/h6,9,11,13-14,16,19-20,24-25H,4-5,7-8,10,12H2,1-3H3/t13-,14?,16?,19+,20+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162676844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).